Gaussian 16 GINC-CIBELES2-134 LAMSABHI Optimization 5H2O-solo/ CONF6 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.1804,.58,2.1599;-.7426,-.091,1.7021;-.8045,1.1838,2.5726;-1.2007,-1.4585,.0622;-.3349,-1.8064,-1.3703;.2125,-1.0106,-1.5709;1.1607,.3661,-1.9227;.6716,.8474,-2.5958;.3013,-2.4841,-1.126;1.1345,.9513,-1.1288;-1.6874,-1.2534,.8954;-2.4832,-.7966,.6059;1.0909,1.9667,.2449;.6161,1.4647,.9505;2.0047,2.0001,.543; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071293/Gau-4476.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071293/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 7 7 10 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.9879 0.9615 1.697 1.7014 1.7096 0.9865 0.9865 0.9611 1.7082 0.9612 0.9866 1.7088 0.9621 0.9876 0.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 4 12 12 14 15 15 104.834 106.914 106.4514 106.6883 105.4075 104.6699 105.3851 107.3113 104.6523 105.5712 106.1184 104.6271 106.5297 104.2132 104.6562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 2 4 6 10 14 2 4 6 10 14 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.1189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3624 180.1575 180.0978 179.5013 179.4782 180.6018 180.0113 180.0066 180.8683 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 14 14 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 2 12 2 12 14 15 14 15 143.064 32.4301 30.2382 -80.3958 -23.5905 -133.3258 -135.3631 114.9015 -99.3948 11.7513 149.1492 -99.7047 -25.3613 86.3544 85.3962 -162.8881 6.5442 116.8808 118.197 -131.4664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 175 A 170 A 260 175 206.6903217784 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 4.87D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 37 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00001 0.00031 0.00057 0.00166 0.00320 0.00504 0.00671 0.01310 0.01594 0.01823 0.02749 0.03003 0.03547 0.04098 0.04364 0.04940 0.05473 0.06990 0.07210 0.07504 0.07817 0.08495 0.08915 0.09543 0.13464 0.14330 0.15686 0.18384 0.41633 0.46137 0.48013 0.49633 0.51227 0.54339 0.54835 0.55405 0.56518 0.63999 -3.85385890e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86325 1.82360 3.31528 3.32554 3.31976 1.86330 1.86323 1.82364 3.31518 1.82353 1.86336 3.31638 1.82364 1.86347 1.82373 1.83738 1.89462 1.93020 1.89076 1.92502 1.83769 1.93032 1.90098 1.83813 1.87938 1.91946 1.83628 1.89501 1.91782 1.83591 3.10935 3.12676 3.12375 3.12295 3.11339 3.08721 3.16689 3.17062 3.11353 3.13123 2.45072 0.45596 0.36932 -1.62543 -0.30525 -2.35627 -2.30866 1.92350 -1.83229 0.17249 2.38816 -1.89025 -0.31364 1.73612 1.68320 -2.55023 0.05534 2.04767 2.13072 -2.16013 0.00009 0.00004 -0.00000 0.00001 -0.00007 0.00015 0.00007 0.00003 -0.00003 0.00006 0.00003 0.00000 0.00004 0.00003 -0.00004 0.00006 0.00014 -0.00010 0.00013 -0.00003 -0.00002 -0.00003 0.00009 -0.00002 0.00013 -0.00001 -0.00004 0.00011 -0.00010 0.00002 -0.00014 -0.00017 -0.00007 -0.00012 -0.00010 -0.00003 0.00000 0.00000 -0.00003 -0.00006 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00005 -0.00008 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00008 0.00007 0.00004 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00010 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00010 -0.00002 -0.00010 0.00004 -0.00013 0.00001 0.00001 -0.00003 -0.00009 0.00003 0.00001 -0.00013 0.00003 -0.00006 -0.00002 -0.00006 0.00001 -0.00008 0.00011 0.00012 0.00002 -0.00009 -0.00004 0.00044 0.00050 0.00059 0.00065 -0.00032 -0.00019 -0.00027 -0.00013 0.00045 0.00039 0.00058 0.00051 -0.00071 -0.00079 -0.00074 -0.00082 0.00003 -0.00001 -0.00009 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 0.00007 0.00004 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00010 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00010 -0.00002 -0.00010 0.00004 -0.00013 0.00001 0.00001 -0.00003 -0.00009 0.00003 0.00001 -0.00013 0.00003 -0.00006 -0.00001 -0.00006 0.00001 -0.00008 0.00011 0.00012 0.00002 -0.00009 -0.00004 0.00044 0.00050 0.00059 0.00065 -0.00032 -0.00019 -0.00027 -0.00013 0.00045 0.00039 0.00058 0.00051 -0.00071 -0.00079 -0.00074 -0.00082 0.00003 -0.00001 -0.00009 -0.00013 1.86325 1.82360 3.31535 3.32561 3.31981 1.86330 1.86323 1.82364 3.31524 1.82353 1.86336 3.31648 1.82365 1.86347 1.82373 1.83739 1.89461 1.93010 1.89074 1.92491 1.83774 1.93019 1.90099 1.83814 1.87935 1.91937 1.83631 1.89502 1.91768 1.83594 3.10929 3.12675 3.12368 3.12297 3.11331 3.08732 3.16701 3.17064 3.11344 3.13120 2.45116 0.45646 0.36991 -1.62478 -0.30557 -2.35646 -2.30893 1.92337 -1.83183 0.17288 2.38874 -1.88974 -0.31434 1.73533 1.68246 -2.55106 0.05537 2.04766 2.13063 -2.16026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000065 0.001273 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.569205e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 7 7 10 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.986 0.965 1.7544 1.7598 1.7567 0.986 0.986 0.965 1.7543 0.965 0.986 1.755 0.965 0.9861 0.9651 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 4 12 12 14 15 15 105.274 108.5535 110.5924 108.3328 110.2954 105.2922 110.5994 108.9181 105.3169 107.6806 109.9769 105.211 108.5762 109.8828 105.1896 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 2 4 6 10 14 2 4 6 10 11 11 7 13 13 11 11 7 13 7 13 1 4 5 7 13 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.1526 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1503 178.9775 178.9321 178.3842 176.8842 181.4496 181.6629 178.3919 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 14 14 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 2 12 2 12 14 15 14 140.4157 26.1246 21.1605 -93.1305 -17.4894 -135.0045 -132.2763 110.2086 -104.9823 9.8829 136.8315 -108.3033 -17.97 99.4722 96.4401 -146.1177 3.1709 117.3231 122.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0100552798 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.1804,.58,2.1599;-.7425,-.091,1.7021;-.8045,1.1838,2.5726;-1.2007,-1.4584,.0622;-.3349,-1.8064,-1.3704;.2125,-1.0106,-1.5709;1.1607,.3661,-1.9227;.6716,.8474,-2.5958;.3013,-2.4841,-1.126;1.1345,.9513,-1.1288;-1.6875,-1.2534,.8954;-2.4832,-.7966,.6059;1.0909,1.9667,.2449;.6161,1.4647,.9505;2.0047,2.0001,.543; 0.000000 0.987870 0.000000 0.961488 1.544893 0.000000 3.097873 2.183840 3.666130 0.000000 4.263977 3.542421 4.970771 1.709628 0.000000 4.074706 3.531336 4.797722 2.205598 0.986505 0.000000 4.302523 4.119516 4.973756 3.583968 2.694736 1.708233 0.000000 4.838798 4.620867 5.385564 3.985889 3.091515 2.171007 0.961223 0.000000 4.518608 3.848974 5.325011 2.172483 0.961115 1.541807 3.081717 3.660125 0.000000 3.561207 3.552980 4.184985 3.560670 3.134058 2.212347 0.986616 1.541798 3.535001 0.000000 2.689178 1.701408 3.087467 0.986528 2.696083 3.122737 4.321629 4.708209 3.091221 4.113581 0.000000 3.100481 2.174705 3.256962 1.542160 3.088701 3.471401 4.585112 4.786037 3.687811 4.376269 0.962107 0.000000 2.684472 3.117583 3.102232 4.125127 4.344934 3.596263 2.695425 3.081907 4.723645 1.708809 4.302537 4.532152 0.000000 1.696965 2.197957 2.174466 3.554502 4.121968 3.556291 3.123873 3.600019 4.472559 2.203562 3.563343 3.851963 0.987601 0.000000 3.066845 3.641918 3.560526 4.739949 4.860435 4.092012 3.075981 3.599643 5.078893 2.156834 4.933697 5.288310 0.961717 1.543012 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9646,-1.0307,-.3462;1.1158,-1.4813,-.1174;2.5989,-1.3591,.2975;-1.0564,-1.5553,.0954;-2.2449,-.3652,-.2107;-1.8004,.5103,-.1151;-1.0348,2.0283,.0512;-1.2673,2.3361,.9315;-2.4423,-.4367,-1.1486;-.0628,1.8639,.0929;-.3614,-2.2353,.2622;-.3627,-2.3549,1.2169;1.621,1.582,.1654;1.7528,.6198,-.0134;1.9683,2.0243,-.6148; 2.1167962 2.1072276 1.0944154 -19.12167 -19.12145 -19.12138 -19.12130 -19.12095 -1.02666 -1.01603 -1.01577 -0.99809 -0.99759 -0.53385 -0.53228 -0.53054 -0.52949 -0.52812 -0.43140 -0.42858 -0.39585 -0.39265 -0.37512 -0.32585 -0.32427 -0.32204 -0.32092 -0.31843 0.01256 0.05263 0.05337 0.08636 0.09235 0.11278 0.12792 0.13301 0.13542 0.15066 0.15588 0.16801 0.17252 0.18733 0.19007 0.19927 0.21643 0.21913 0.23224 0.24074 0.25729 0.26434 0.29704 0.29928 0.30513 0.31700 0.34445 0.36533 0.37594 0.41777 0.47629 0.49716 0.50399 0.53337 0.54424 0.57529 0.58114 0.62029 0.64587 0.64755 0.88830 0.94412 0.94840 0.95791 0.97111 0.97848 1.01377 1.02025 1.02393 1.03060 1.08905 1.09861 1.09912 1.10611 1.11125 1.19095 1.23856 1.26379 1.27706 1.30320 1.31332 1.31978 1.32924 1.36283 1.36940 1.40446 1.41120 1.43416 1.44244 1.45548 1.57501 1.59273 1.60604 1.63138 1.63651 1.68654 1.74789 1.76388 1.78509 1.82095 2.01566 2.02515 2.02879 2.03468 2.05291 2.28187 2.32941 2.33128 2.37837 2.38449 2.59541 2.60315 2.60997 2.63195 2.65034 2.71053 2.72858 2.78315 2.79787 2.80510 3.06973 3.07565 3.09757 3.10798 3.11459 3.11792 3.13273 3.15194 3.16690 3.18586 3.29177 3.30529 3.31545 3.33509 3.35487 3.64080 3.66198 3.71313 3.73332 3.75402 3.88954 3.90603 3.91050 3.92620 3.93588 4.98164 4.99184 4.99700 5.00332 5.01906 5.39854 5.40152 5.40825 5.40940 5.41423 5.66009 5.66980 5.67161 5.67525 5.68314 49.86766 49.87193 49.92031 49.92150 49.94510 1-A. 1.1923 0.4221 1.6870 2.1085 -34.3664 -37.3985 -28.3988 -1.5973 2.0293 -4.9152 -0.9785 -4.0106 4.9891 -1.5973 2.0293 -4.9152 23.7122 12.8214 3.3107 9.3678 -2.3043 -5.0400 -10.4796 -2.3378 16.6822 -20.7301 -555.6361 -606.5541 -40.3194 -22.5516 36.1133 -2.6805 -18.7578 5.7805 -8.6658 -171.6839 -86.5918 -76.6951 -16.8594 -24.9709 3.5551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2471,.6719,2.1978;-.7927,-.0216,1.758;-.8812,1.267,2.6161;-1.2215,-1.4955,.0946;-.3724,-1.8174,-1.4092;.2017,-1.0422,-1.6132;1.1774,.3731,-1.9634;.7818,.8905,-2.6754;.2332,-2.5606,-1.2992;1.1731,.9671,-1.1764;-1.6729,-1.3153,.9526;-2.558,-1.0133,.7145;1.1808,1.9783,.2579;.6759,1.5184,.9692;2.0804,2.0588,.598; 0.000000 0.985988 0.000000 0.965005 1.550714 0.000000 3.173455 2.263431 3.755671 0.000000 4.384408 3.665074 5.096598 1.756744 0.000000 4.202827 3.660033 4.938851 2.268903 0.985977 0.000000 4.408446 4.229236 5.099897 3.671809 2.739929 1.754316 0.000000 4.985449 4.792340 5.559428 4.168875 3.204381 2.280350 0.964969 0.000000 4.786381 4.104357 5.587702 2.278926 0.965029 1.550912 3.152700 3.755706 0.000000 3.672763 3.667800 4.323539 3.662529 3.193117 2.274115 0.986047 1.551176 3.652850 0.000000 2.744534 1.759802 3.172081 0.986014 2.742488 3.189333 4.413330 4.904372 3.202251 4.223854 0.000000 3.221895 2.277846 3.409893 1.550105 3.151729 3.610410 4.800686 5.125445 3.773568 4.628013 0.965031 0.000000 2.740190 3.185104 3.212294 4.226740 4.427077 3.685546 2.740643 3.153882 4.891293 1.754952 4.412877 4.810076 0.000000 1.754369 2.269533 2.280338 3.667285 4.228888 3.667525 3.188075 3.699862 4.688350 2.270430 3.680578 4.114922 0.986105 0.000000 3.146438 3.732124 3.670288 4.877424 5.006968 4.246763 3.196513 3.710289 5.324543 2.272279 5.059341 5.564718 0.965078 1.549994 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.1071,-.9052,-.2652;1.2925,-1.4254,-.0701;2.761,-1.2064,.3775;-.9523,-1.6785,.071;-2.2605,-.5322,-.1755;-1.8914,.3794,-.1054;-1.2053,1.9846,.0685;-1.4592,2.3725,.9148;-2.6002,-.6006,-1.0761;-.2226,1.9105,.1004;-.2058,-2.3125,.185;-.2621,-2.6076,1.1021;1.5247,1.7462,.108;1.7516,.7969,-.0324;1.9013,2.2109,-.6493; 2.0257125 2.0204466 1.0374537 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 6.78D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 4.69078261e-01 1.66064255e-01 6.63714476e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 0.002313604 -0.000874205 0.000376303 -0.000696471 -0.001056837 -0.000089587 -0.002191223 0.002432983 0.002380054 0.000802190 -0.000726446 -0.001673392 -0.002917768 0.000042515 -0.000732400 0.001278286 0.001292511 -0.000591066 0.001658801 -0.002346916 0.000028030 -0.001481209 0.002020851 -0.003633345 0.002420249 -0.003775492 0.000568956 -0.000047955 0.001399580 0.001289185 0.000125676 -0.001375606 0.001964189 -0.003266676 0.001284231 -0.000336702 -0.001180567 0.001185809 -0.001948619 -0.000401142 -0.000605283 0.001326419 0.003584204 0.001102305 0.001071977 0.003775492 0.001732203 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395349569651 -382.395352290566 -0.000002720915 -382.395352311307 -0.000000020741 -382.395352315811 -0.000000004504 -382.395352317142 -0.000000001330 -382.395352317150 -0.000000000008 -382.395352317158 -0.000000000008 -382.395352317 7 3.810729403638e+02 -1.310239676203e+03 3.439859672639e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4810.800S Sat Apr 22 18:28:32 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.771554 0.454496 0.319553 0.446548 -0.763939 0.447045 -0.758829 0.315034 0.314930 0.441642 -0.757922 0.312726 -0.756992 0.441895 0.315367 -0.00000 -19.12282 -19.12261 -19.12261 -19.12257 -19.12251 -1.02305 -1.01389 -1.01381 -0.99853 -0.99838 -0.53392 -0.53105 -0.53057 -0.52993 -0.52860 -0.42925 -0.42620 -0.39418 -0.39095 -0.37191 -0.32630 -0.32436 -0.32315 -0.32225 -0.31947 0.01203 0.05069 0.05125 0.08624 0.09025 0.11042 0.12536 0.13275 0.13529 0.14766 0.15380 0.16674 0.17241 0.18343 0.19322 0.19999 0.21821 0.21991 0.22788 0.23844 0.24622 0.25986 0.28691 0.29173 0.30061 0.30244 0.33372 0.34927 0.36253 0.39852 0.48144 0.49845 0.50328 0.52397 0.53731 0.58577 0.58769 0.59683 0.63702 0.64099 0.89209 0.94805 0.95353 0.96620 0.96674 0.98474 1.01361 1.02004 1.02307 1.02497 1.08442 1.08976 1.09475 1.09606 1.10875 1.20693 1.24330 1.26753 1.27953 1.29471 1.29980 1.30595 1.31742 1.34555 1.35448 1.38287 1.38776 1.40954 1.41540 1.43654 1.54997 1.59345 1.59960 1.62218 1.62543 1.68615 1.74801 1.75979 1.77551 1.80612 2.01677 2.02450 2.02736 2.03119 2.04623 2.26546 2.29971 2.30276 2.34551 2.34806 2.55836 2.56634 2.57248 2.57862 2.59038 2.69569 2.70301 2.73584 2.76242 2.76679 3.07261 3.08236 3.09611 3.10558 3.11127 3.11725 3.13120 3.14781 3.16199 3.17920 3.28892 3.29847 3.31041 3.32569 3.34104 3.64714 3.67433 3.70281 3.72110 3.73780 3.88321 3.89580 3.89983 3.90876 3.91440 4.97758 4.98791 4.98913 4.99247 5.00352 5.37723 5.38886 5.38964 5.40735 5.40957 5.64977 5.65496 5.65661 5.66010 5.67077 49.85898 49.86301 49.90644 49.90718 49.92446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.758511 0.440733 0.320257 0.436933 -0.756756 0.437594 -0.753669 0.318178 0.318127 0.434315 -0.754730 0.317227 -0.750137 0.432312 0.318126 0.00000 3.42617590e-01 1.61764732e-01 6.74496250e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8708 0.4112 1.7144 1.9664 -31.6491 -34.4580 -29.0304 -0.9814 2.7496 -5.3739 0.0634 -2.7455 2.6821 -0.9814 2.7496 -5.3739 19.9247 11.4877 2.6214 6.4824 -1.4376 -4.0235 -8.8836 -2.2086 18.2661 -22.3988 -548.3093 -597.3999 -38.3756 -20.4460 50.6709 3.1561 -34.5030 5.3873 -7.3140 -176.7042 -88.3659 -78.6219 -11.7340 -29.6176 2.8727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -382.3953523 1.68E-9 1.029E-4 3.894972,-1.5347406,-2.3602314,-2.5545323,-0.8700456,2.4322373 C01 [X(H10O5)] -0.3745287 0.6732685 -0.0702684 -0.000017998 -0.000053610 -0.000145521 -0.000135949 -0.000101979 0.000147262 0.000054926 0.000121146 0.000000935 -0.000080790 -0.000217844 -0.000241550 -0.000082213 0.000108381 0.000133740 0.000094287 0.000012881 -0.000161984 -0.000029797 -0.000154908 0.000112483 -0.000045348 0.000036505 -0.000022573 0.000019849 -0.000015951 0.000039851 0.000151790 0.000131927 -0.000059232 0.000164388 0.000115572 0.000095752 -0.000046290 0.000000808 0.000004412 -0.000090506 -0.000071057 0.000021917 0.000055090 0.000108176 0.000156748 -0.000011439 -0.000020047 -0.000082240 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2471,.6719,2.1978;-.7927,-.0216,1.758;-.8812,1.267,2.6161;-1.2215,-1.4955,.0946;-.3724,-1.8174,-1.4092;.2017,-1.0422,-1.6132;1.1774,.3731,-1.9634;.7818,.8905,-2.6754;.2332,-2.5606,-1.2992;1.1731,.9671,-1.1764;-1.6729,-1.3153,.9526;-2.558,-1.0133,.7145;1.1808,1.9783,.2579;.6759,1.5184,.9692;2.0804,2.0588,.598; Gaussian 16 GINC-CIBELES2-134 LAMSABHI Optimization 5H2O-solo/ CONF6 water EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2471,.6719,2.1978;-.7927,-.0216,1.758;-.8812,1.267,2.6161;-1.2215,-1.4955,.0946;-.3724,-1.8174,-1.4092;.2017,-1.0422,-1.6132;1.1774,.3731,-1.9634;.7818,.8905,-2.6754;.2332,-2.5606,-1.2992;1.1731,.9671,-1.1764;-1.6729,-1.3153,.9526;-2.558,-1.0133,.7145;1.1808,1.9783,.2579;.6759,1.5184,.9692;2.0804,2.0588,.598; Optimization 5H2O-solo/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 7 7 10 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.986 0.965 1.7544 1.7598 1.7567 0.986 0.986 0.965 1.7543 0.965 0.986 1.755 0.965 0.9861 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 4 12 12 14 15 15 105.274 108.5535 110.5924 108.3328 110.2954 105.2922 110.5994 108.9181 105.3169 107.6806 109.9769 105.211 108.5762 109.8828 105.1896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 2 4 6 10 14 2 4 6 10 14 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1503 178.9775 178.9321 178.3842 176.8842 181.4496 181.6629 178.3919 179.4065 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 14 14 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 2 12 2 12 14 15 14 15 140.4157 26.1246 21.1605 -93.1305 -17.4894 -135.0045 -132.2763 110.2086 -104.9823 9.8829 136.8315 -108.3033 -17.97 99.4722 96.4401 -146.1177 3.1709 117.3231 122.0813 -123.7665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00002 0.00019 0.00149 0.00182 0.00324 0.00366 0.00384 0.00641 0.00734 0.01001 0.01109 0.01297 0.01372 0.01451 0.01460 0.01678 0.01812 0.01828 0.01859 0.01927 0.01988 0.02010 0.02077 0.02269 0.06129 0.06682 0.06736 0.06900 0.07147 0.43778 0.43810 0.45080 0.45698 0.45822 0.52700 0.52707 0.52708 0.52719 0.52723 Angle between NR and scaled steps= 9.19 degrees. Angle between quadratic step and forces= 82.90 degrees. 1 2 3 0.04692122 0.00128529 0.00000045 0.00098786 0.00022308 0.00022308 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86325 1.82360 3.31528 3.32554 3.31976 1.86330 1.86323 1.82364 3.31518 1.82353 1.86336 3.31638 1.82364 1.86347 1.82373 1.83738 1.89462 1.93020 1.89076 1.92502 1.83769 1.93032 1.90098 1.83813 1.87938 1.91946 1.83628 1.89501 1.91782 1.83591 3.10935 3.12676 3.12375 3.12295 3.11339 3.08721 3.16689 3.17062 3.11353 3.13123 2.45072 0.45596 0.36932 -1.62543 -0.30525 -2.35627 -2.30866 1.92350 -1.83229 0.17249 2.38816 -1.89025 -0.31364 1.73612 1.68320 -2.55023 0.05534 2.04767 2.13072 -2.16013 0.00009 0.00004 -0.00000 0.00001 -0.00007 0.00015 0.00007 0.00003 -0.00003 0.00006 0.00003 0.00000 0.00004 0.00003 -0.00004 0.00006 0.00014 -0.00010 0.00013 -0.00003 -0.00002 -0.00003 0.00009 -0.00002 0.00013 -0.00001 -0.00004 0.00011 -0.00010 0.00002 -0.00014 -0.00017 -0.00007 -0.00012 -0.00010 -0.00003 0.00000 0.00000 -0.00003 -0.00006 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00005 -0.00008 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00006 -0.00132 -0.00073 -0.00383 0.00071 0.00040 0.00015 -0.00387 0.00013 0.00012 -0.00024 0.00008 0.00012 -0.00007 0.00107 0.01042 -0.00778 0.01014 -0.01746 -0.00110 0.00028 0.01047 0.00045 0.01559 0.00030 0.00044 0.00294 -0.01008 0.00052 -0.00375 -0.00689 -0.00175 -0.00663 -0.00382 -0.00106 0.00935 -0.00576 -0.00129 -0.00300 -0.06556 -0.07537 -0.06248 -0.07229 0.00169 0.01110 -0.00034 0.00907 -0.09213 -0.08467 -0.07504 -0.06757 0.08620 0.09543 0.07882 0.08804 0.05706 0.05320 0.06262 0.05875 0.00014 0.00006 -0.00127 -0.00072 -0.00389 0.00065 0.00036 0.00015 -0.00391 0.00013 0.00016 -0.00021 0.00008 0.00018 -0.00007 0.00116 0.01015 -0.00765 0.00946 -0.01728 -0.00085 0.00040 0.00997 0.00052 0.01498 0.00040 0.00048 0.00268 -0.01004 0.00060 -0.00417 -0.00760 -0.00243 -0.00707 -0.00415 -0.00110 0.00931 -0.00557 -0.00122 -0.00300 -0.06567 -0.07535 -0.06262 -0.07230 0.00162 0.01107 -0.00035 0.00911 -0.09222 -0.08487 -0.07494 -0.06759 0.08620 0.09543 0.07873 0.08796 0.05705 0.05318 0.06257 0.05870 1.86339 1.82366 3.31401 3.32482 3.31587 1.86395 1.86359 1.82379 3.31127 1.82366 1.86351 3.31617 1.82373 1.86365 1.82366 1.83854 1.90476 1.92255 1.90023 1.90774 1.83684 1.93073 1.91095 1.83865 1.89436 1.91986 1.83676 1.89769 1.90778 1.83651 3.10518 3.11916 3.12132 3.11589 3.10925 3.08612 3.17620 3.16504 3.11231 3.12823 2.38504 0.38061 0.30670 -1.69773 -0.30363 -2.34520 -2.30900 1.93261 -1.92451 0.08762 2.31322 -1.95784 -0.22743 1.83155 1.76192 -2.46228 0.11239 2.10085 2.19329 -2.10143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000065 0.160668 0.046737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.225407e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7876894665 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0095775150 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.985988 0.000000 0.965005 1.550714 0.000000 3.173455 2.263431 3.755671 0.000000 4.384408 3.665074 5.096598 1.756744 0.000000 4.202827 3.660033 4.938851 2.268903 0.985977 0.000000 4.408446 4.229236 5.099897 3.671809 2.739929 1.754316 0.000000 4.985449 4.792340 5.559428 4.168875 3.204381 2.280350 0.964969 0.000000 4.786381 4.104357 5.587702 2.278926 0.965029 1.550912 3.152700 3.755706 0.000000 3.672763 3.667800 4.323539 3.662529 3.193117 2.274115 0.986047 1.551176 3.652850 0.000000 2.744534 1.759802 3.172081 0.986014 2.742488 3.189333 4.413330 4.904372 3.202251 4.223854 0.000000 3.221895 2.277846 3.409893 1.550105 3.151729 3.610410 4.800686 5.125445 3.773568 4.628013 0.965031 0.000000 2.740190 3.185104 3.212294 4.226740 4.427077 3.685546 2.740643 3.153882 4.891293 1.754952 4.412877 4.810076 0.000000 1.754369 2.269533 2.280338 3.667285 4.228888 3.667525 3.188075 3.699862 4.688350 2.270430 3.680578 4.114922 0.986105 0.000000 3.146438 3.732124 3.670288 4.877424 5.006968 4.246763 3.196513 3.710289 5.324543 2.272279 5.059341 5.564718 0.965078 1.549994 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.1071,-.9052,-.2652;1.2925,-1.4254,-.0701;2.761,-1.2064,.3775;-.9523,-1.6785,.071;-2.2605,-.5322,-.1755;-1.8914,.3794,-.1054;-1.2053,1.9846,.0685;-1.4592,2.3725,.9148;-2.6002,-.6006,-1.0761;-.2226,1.9105,.1004;-.2058,-2.3125,.185;-.2621,-2.6076,1.1021;1.5247,1.7462,.108;1.7516,.7969,-.0324;1.9013,2.2109,-.6493; 2.0257125 2.0204466 1.0374537 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 6.78D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395352317156 -382.395352317 1 3.810729420789e+02 -1.310239677357e+03 3.439859667030e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=113642406. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.12D+01 1.63D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.04D+00 1.96D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.82D-03 1.32D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.01D-05 5.06D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 3.21D-08 2.58D-05. 21 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 3.27D-11 5.90D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.29D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 249 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.398 0.022 55.110 0.292 -0.131 48.275 50.784 -0.064 50.381 0.376 -0.518 46.313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT711.800S Sat Apr 22 18:30:02 2023 -19.12282 -19.12261 -19.12261 -19.12257 -19.12251 -1.02305 -1.01389 -1.01381 -0.99853 -0.99838 -0.53392 -0.53105 -0.53057 -0.52993 -0.52860 -0.42925 -0.42620 -0.39418 -0.39095 -0.37191 -0.32630 -0.32436 -0.32315 -0.32225 -0.31947 0.01203 0.05069 0.05125 0.08624 0.09025 0.11042 0.12536 0.13275 0.13529 0.14766 0.15380 0.16674 0.17241 0.18343 0.19322 0.19999 0.21821 0.21991 0.22788 0.23844 0.24622 0.25986 0.28691 0.29173 0.30061 0.30244 0.33372 0.34927 0.36253 0.39852 0.48144 0.49845 0.50328 0.52397 0.53731 0.58577 0.58769 0.59683 0.63702 0.64099 0.89209 0.94805 0.95353 0.96620 0.96674 0.98474 1.01361 1.02004 1.02307 1.02497 1.08442 1.08976 1.09475 1.09606 1.10875 1.20693 1.24330 1.26753 1.27953 1.29471 1.29980 1.30595 1.31742 1.34555 1.35448 1.38287 1.38776 1.40954 1.41540 1.43654 1.54997 1.59345 1.59960 1.62218 1.62543 1.68615 1.74801 1.75979 1.77551 1.80612 2.01677 2.02450 2.02736 2.03119 2.04623 2.26546 2.29971 2.30276 2.34551 2.34806 2.55836 2.56634 2.57248 2.57862 2.59038 2.69569 2.70301 2.73584 2.76242 2.76679 3.07261 3.08236 3.09611 3.10558 3.11127 3.11725 3.13120 3.14781 3.16199 3.17920 3.28892 3.29847 3.31041 3.32569 3.34104 3.64714 3.67433 3.70281 3.72110 3.73780 3.88321 3.89580 3.89983 3.90876 3.91440 4.97758 4.98791 4.98913 4.99247 5.00352 5.37723 5.38886 5.38964 5.40735 5.40957 5.64977 5.65496 5.65661 5.66010 5.67077 49.85898 49.86301 49.90644 49.90718 49.92446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.758511 0.440733 0.320257 0.436933 -0.756756 0.437594 -0.753669 0.318178 0.318127 0.434315 -0.754730 0.317227 -0.750137 0.432311 0.318126 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.002479 -0.001035 -0.001175 -0.000569 0.000300 -0.00000 3.42617611e-01 1.61764831e-01 6.74496310e-01 5.53979596e+01 2.15431884e-02 5.51099038e+01 2.92019809e-01 -1.31183649e-01 4.82745234e+01 -23.6934 -14.3365 -0.0009 0.0005 0.0008 9.8084 16.0311 34.4163 61.8169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.3920 27.6179 61.6781 66.7542 175.8731 206.6148 214.2275 214.5994 227.3879 246.4209 266.4480 270.5989 271.5044 273.7450 403.5318 420.9264 457.1220 470.9956 500.5346 684.2433 698.0024 784.0345 812.0090 875.6857 1599.3252 1610.3435 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0.715993e-51 -51.145091 -117.765924 1 0.749772e+01 0.874929 2.014599 2 0.334740e+01 0.524708 1.208185 3 0.309091e+01 0.490086 1.128465 4 0.114363e+01 0.058285 0.134206 5 0.962581e+00 -0.016563 -0.038137 6 0.925542e+00 -0.033604 -0.077375 7 0.923798e+00 -0.034423 -0.079262 8 0.867162e+00 -0.061900 -0.142530 9 0.793360e+00 -0.100530 -0.231479 10 0.726631e+00 -0.138686 -0.319337 11 0.713980e+00 -0.146314 -0.336900 12 0.711269e+00 -0.147966 -0.340704 13 0.704635e+00 -0.152036 -0.350076 14 0.440546e+00 -0.356009 -0.819742 15 0.416854e+00 -0.380016 -0.875020 16 0.372968e+00 -0.428328 -0.986262 17 0.357822e+00 -0.446333 -1.027721 18 0.328199e+00 -0.483863 -1.114136 0.121405e+05 4.084238 9.404305 1 0.801437e+01 0.903869 2.081236 2 0.388454e+01 0.589340 1.357005 3 0.363109e+01 0.560037 1.289533 4 0.174815e+01 0.242580 0.558560 5 0.158469e+01 0.199946 0.460392 6 0.155196e+01 0.190882 0.439521 7 0.155043e+01 0.190452 0.438532 8 0.150098e+01 0.176376 0.406121 9 0.143777e+01 0.157691 0.363096 10 0.138204e+01 0.140520 0.323560 11 0.137165e+01 0.137242 0.316012 12 0.136943e+01 0.136539 0.314393 13 0.136401e+01 0.134817 0.310428 14 0.116639e+01 0.066845 0.153917 15 0.115097e+01 0.061065 0.140608 16 0.112378e+01 0.050682 0.116701 17 0.111485e+01 0.047215 0.108717 18 0.109809e+01 0.040639 0.093574 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.421183e+06 5.624471 12.950823 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8708 0.4112 1.7144 1.9664 -31.6491 -34.4580 -29.0304 -0.9814 2.7496 -5.3739 0.0634 -2.7455 2.6821 -0.9814 2.7496 -5.3739 19.9247 11.4877 2.6214 6.4824 -1.4376 -4.0235 -8.8836 -2.2086 18.2661 -22.3988 -548.3093 -597.3999 -38.3756 -20.4460 50.6709 3.1561 -34.5030 5.3873 -7.3140 -176.7042 -88.3659 -78.6219 -11.7340 -29.6176 2.8727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -382.3953523 9.818E-10 1.029E-4 0.1200722 0.1322573 -382.263095 -382.2621508 -382.3127499 3.8949719,-1.5347402,-2.3602317,-2.5545326,-0.8700461,2.432237 C01[X(H10O5)] -0.3745287 0.6732686 -0.0702685 -0.8046586 -0.2519366 -0.0111541 -0.2238506 -1.0592903 0.0092275 0.0139351 0.0033719 -1.0713602 0.4972812 0.2342721 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-0.8527296 -0.0999732 0.2125356 -0.1174965 -1.0194403 -0.0846875 0.2422981 -0.0800223 -1.0652819 0.6277218 0.1928828 -0.3333091 0.1863463 0.5576073 -0.2014317 -0.3000936 -0.1920289 0.6625788 0.3354498 -0.0087133 -0.0279035 0.0133362 0.4290172 0.0322764 -0.084309 0.0129062 0.3225784 51.3803723|2.6981103|53.3212891|-2.0916366|1.6634388|54.0807255 -0.000017996 -0.000053613 -0.000145518 -0.000135951 -0.000101982 0.000147259 0.000054923 0.000121149 0.000000937 -0.000080784 -0.000217844 -0.000241557 -0.000082239 0.000108376 0.000133739 0.000094302 0.000012907 -0.000161987 -0.000029796 -0.000154921 0.000112480 -0.000045352 0.000036507 -0.000022577 0.000019859 -0.000015966 0.000039857 0.000151790 0.000131933 -0.000059223 0.000164390 0.000115569 0.000095757 -0.000046294 0.000000812 0.000004412 -0.000090503 -0.000071068 0.000021930 0.000055102 0.000108188 0.000156734 -0.000011451 -0.000020047 -0.000082242 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2471,.6719,2.1978;-.7927,-.0216,1.758;-.8812,1.267,2.6161;-1.2215,-1.4955,.0946;-.3724,-1.8174,-1.4092;.2017,-1.0422,-1.6132;1.1774,.3731,-1.9634;.7818,.8905,-2.6754;.2332,-2.5606,-1.2992;1.1731,.9671,-1.1764;-1.6729,-1.3153,.9526;-2.558,-1.0133,.7145;1.1808,1.9783,.2579;.6759,1.5184,.9692;2.0804,2.0588,.598; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2471,.6719,2.1978;-.7927,-.0216,1.758;-.8812,1.267,2.6161;-1.2215,-1.4955,.0946;-.3724,-1.8174,-1.4092;.2017,-1.0422,-1.6132;1.1774,.3731,-1.9634;.7818,.8905,-2.6754;.2332,-2.5606,-1.2992;1.1731,.9671,-1.1764;-1.6729,-1.3153,.9526;-2.558,-1.0133,.7145;1.1808,1.9783,.2579;.6759,1.5184,.9692;2.0804,2.0588,.598; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7876894665 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0095775150 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985988 0.000000 0.965005 1.550714 0.000000 3.173455 2.263431 3.755671 0.000000 4.384408 3.665074 5.096598 1.756744 0.000000 4.202827 3.660033 4.938851 2.268903 0.985977 0.000000 4.408446 4.229236 5.099897 3.671809 2.739929 1.754316 0.000000 4.985449 4.792340 5.559428 4.168875 3.204381 2.280350 0.964969 0.000000 4.786381 4.104357 5.587702 2.278926 0.965029 1.550912 3.152700 3.755706 0.000000 3.672763 3.667800 4.323539 3.662529 3.193117 2.274115 0.986047 1.551176 3.652850 0.000000 2.744534 1.759802 3.172081 0.986014 2.742488 3.189333 4.413330 4.904372 3.202251 4.223854 0.000000 3.221895 2.277846 3.409893 1.550105 3.151729 3.610410 4.800686 5.125445 3.773568 4.628013 0.965031 0.000000 2.740190 3.185104 3.212294 4.226740 4.427077 3.685546 2.740643 3.153882 4.891293 1.754952 4.412877 4.810076 0.000000 1.754369 2.269533 2.280338 3.667285 4.228888 3.667525 3.188075 3.699862 4.688350 2.270430 3.680578 4.114922 0.986105 0.000000 3.146438 3.732124 3.670288 4.877424 5.006968 4.246763 3.196513 3.710289 5.324543 2.272279 5.059341 5.564718 0.965078 1.549994 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.1071,-.9052,-.2652;1.2925,-1.4254,-.0701;2.761,-1.2064,.3775;-.9523,-1.6785,.071;-2.2605,-.5322,-.1755;-1.8914,.3794,-.1054;-1.2053,1.9846,.0685;-1.4592,2.3725,.9148;-2.6002,-.6006,-1.0761;-.2226,1.9105,.1004;-.2058,-2.3125,.185;-.2621,-2.6076,1.1021;1.5247,1.7462,.108;1.7516,.7969,-.0324;1.9013,2.2109,-.6493; 2.0257125 2.0204466 1.0374537 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 6.78D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395352317161 -382.395352317 1 3.810729395094e+02 -1.310239676580e+03 3.439859684957e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT35.500S Sat Apr 22 18:30:07 2023 -19.12282 -19.12261 -19.12261 -19.12257 -19.12251 -1.02305 -1.01389 -1.01381 -0.99853 -0.99838 -0.53392 -0.53105 -0.53057 -0.52993 -0.52860 -0.42925 -0.42620 -0.39418 -0.39095 -0.37191 -0.32630 -0.32436 -0.32315 -0.32225 -0.31947 0.01203 0.05069 0.05125 0.08624 0.09025 0.11042 0.12536 0.13275 0.13529 0.14766 0.15380 0.16674 0.17241 0.18343 0.19322 0.19999 0.21821 0.21991 0.22788 0.23844 0.24622 0.25986 0.28691 0.29173 0.30061 0.30244 0.33372 0.34927 0.36253 0.39852 0.48144 0.49845 0.50328 0.52397 0.53731 0.58577 0.58769 0.59683 0.63702 0.64099 0.89209 0.94805 0.95353 0.96620 0.96674 0.98474 1.01361 1.02004 1.02307 1.02497 1.08442 1.08976 1.09475 1.09606 1.10875 1.20693 1.24330 1.26753 1.27953 1.29471 1.29980 1.30595 1.31742 1.34555 1.35448 1.38287 1.38776 1.40954 1.41540 1.43654 1.54997 1.59345 1.59960 1.62218 1.62543 1.68615 1.74801 1.75979 1.77551 1.80612 2.01677 2.02450 2.02736 2.03119 2.04623 2.26546 2.29971 2.30276 2.34551 2.34806 2.55836 2.56634 2.57248 2.57862 2.59038 2.69569 2.70301 2.73584 2.76242 2.76679 3.07261 3.08236 3.09611 3.10558 3.11127 3.11725 3.13120 3.14781 3.16199 3.17920 3.28892 3.29847 3.31041 3.32569 3.34104 3.64714 3.67433 3.70281 3.72110 3.73780 3.88321 3.89580 3.89983 3.90876 3.91440 4.97758 4.98791 4.98913 4.99247 5.00352 5.37723 5.38886 5.38964 5.40735 5.40957 5.64977 5.65496 5.65661 5.66010 5.67077 49.85898 49.86301 49.90644 49.90718 49.92446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.758511 0.440733 0.320257 0.436933 -0.756756 0.437594 -0.753669 0.318178 0.318127 0.434315 -0.754730 0.317227 -0.750137 0.432312 0.318126 0.00000 0.8708 0.4112 1.7144 1.9664 -31.6491 -34.4580 -29.0304 -0.9814 2.7496 -5.3739 0.0634 -2.7455 2.6821 -0.9814 2.7496 -5.3739 19.9247 11.4877 2.6214 6.4824 -1.4376 -4.0235 -8.8836 -2.2086 18.2661 -22.3988 -548.3093 -597.3999 -38.3756 -20.4460 50.6709 3.1562 -34.5030 5.3873 -7.3140 -176.7042 -88.3659 -78.6219 -11.7340 -29.6176 2.8727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-134 LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953523 RMSD=1.478e-09 Dipole=-0.3745287,0.6732684,-0.0702684 Quadrupole=3.8949721,-1.5347409,-2.3602312,-2.5545321,-0.8700453,2.4322375 PG=C01 [X(H10O5)] 0 -0.2470759921 0.6719490648 2.1978238014 0 -0.7927071969 -0.0216308042 1.7580446011 0 -0.8812479229 1.267037428 2.6160710341 0 -1.22153449 -1.4955085611 0.0946411202 0 -0.3723972456 -1.8173821384 -1.4091913812 0 0.2017102512 -1.0421899274 -1.6132218666 0 1.1774236767 0.3730755624 -1.9634107453 0 0.7818064601 0.8904911809 -2.6754034141 0 0.233187628 -2.5606497661 -1.2991878603 0 1.1731384836 0.9670570133 -1.1763556252 0 -1.6728509258 -1.3152554583 0.9525721361 0 -2.5579767631 -1.0133203759 0.7145132883 0 1.180806594 1.9783115389 0.2579249085 0 0.6759015621 1.5184233493 0.969245681 0 2.0804004825 2.0588060514 0.5979644176 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2471,.6719,2.1978;-.7927,-.0216,1.758;-.8812,1.267,2.6161;-1.2215,-1.4955,.0946;-.3724,-1.8174,-1.4092;.2017,-1.0422,-1.6132;1.1774,.3731,-1.9634;.7818,.8905,-2.6754;.2332,-2.5606,-1.2992;1.1731,.9671,-1.1764;-1.6729,-1.3153,.9526;-2.558,-1.0133,.7145;1.1808,1.9783,.2579;.6759,1.5184,.9692;2.0804,2.0588,.598; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7876894665 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0095775150 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985988 0.000000 0.965005 1.550714 0.000000 3.173455 2.263431 3.755671 0.000000 4.384408 3.665074 5.096598 1.756744 0.000000 4.202827 3.660033 4.938851 2.268903 0.985977 0.000000 4.408446 4.229236 5.099897 3.671809 2.739929 1.754316 0.000000 4.985449 4.792340 5.559428 4.168875 3.204381 2.280350 0.964969 0.000000 4.786381 4.104357 5.587702 2.278926 0.965029 1.550912 3.152700 3.755706 0.000000 3.672763 3.667800 4.323539 3.662529 3.193117 2.274115 0.986047 1.551176 3.652850 0.000000 2.744534 1.759802 3.172081 0.986014 2.742488 3.189333 4.413330 4.904372 3.202251 4.223854 0.000000 3.221895 2.277846 3.409893 1.550105 3.151729 3.610410 4.800686 5.125445 3.773568 4.628013 0.965031 0.000000 2.740190 3.185104 3.212294 4.226740 4.427077 3.685546 2.740643 3.153882 4.891293 1.754952 4.412877 4.810076 0.000000 1.754369 2.269533 2.280338 3.667285 4.228888 3.667525 3.188075 3.699862 4.688350 2.270430 3.680578 4.114922 0.986105 0.000000 3.146438 3.732124 3.670288 4.877424 5.006968 4.246763 3.196513 3.710289 5.324543 2.272279 5.059341 5.564718 0.965078 1.549994 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.1071,-.9052,-.2652;1.2925,-1.4254,-.0701;2.761,-1.2064,.3775;-.9523,-1.6785,.071;-2.2605,-.5322,-.1755;-1.8914,.3794,-.1054;-1.2053,1.9846,.0685;-1.4592,2.3725,.9148;-2.6002,-.6006,-1.0761;-.2226,1.9105,.1004;-.2058,-2.3125,.185;-.2621,-2.6076,1.1021;1.5247,1.7462,.108;1.7516,.7969,-.0324;1.9013,2.2109,-.6493; 2.0257125 2.0204466 1.0374537 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 6.78D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395352317160 -382.395352317 1 3.810729395094e+02 -1.310239676580e+03 3.439859684957e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 8.0190 154.61 0.0233 0.000 25 26 0.67834 25 27 0.11673 -382.100659863 2 Singlet-A 8.0909 153.24 0.0104 0.000 24 26 0.67811 3 Singlet-A 8.1307 152.49 0.0743 0.000 22 28 -0.11025 23 26 0.66651 4 Singlet-A 8.1589 151.96 0.1456 0.000 22 26 0.66881 23 28 -0.12036 5 Singlet-A 8.2128 150.97 0.1863 0.000 21 26 0.67206 21 27 0.10021 6 Singlet-A 9.1395 135.66 0.0064 0.000 21 27 -0.13415 21 30 -0.10472 23 27 0.10946 24 28 0.10139 25 26 -0.14998 25 27 0.61722 7 Singlet-A 9.1742 135.14 0.0187 0.000 20 26 -0.18047 21 27 -0.18067 21 28 0.14188 22 28 0.13339 24 26 -0.12754 24 28 0.14313 25 28 0.54502 8 Singlet-A 9.2085 134.64 0.0114 0.000 20 26 0.13976 21 26 0.13966 22 27 -0.25381 22 28 -0.22114 23 27 0.16646 23 29 0.15186 24 26 0.10579 24 27 0.33138 24 28 -0.28296 25 28 0.20946 9 Singlet-A 9.2144 134.56 0.0122 0.000 20 26 -0.10005 22 28 0.32330 22 29 -0.10923 23 26 0.17178 23 27 0.42927 23 28 0.11799 24 27 0.27063 25 28 -0.13338 10 Singlet-A 9.2213 134.45 0.0307 0.000 20 26 -0.13946 21 26 0.10039 21 27 -0.19747 22 26 0.16126 22 27 0.22360 22 28 -0.12339 23 28 0.44466 24 28 -0.30430 11 Singlet-A 9.3326 132.85 0.0363 0.000 20 26 -0.14152 21 28 0.19681 22 27 0.10783 23 27 -0.32661 24 27 0.48025 25 28 -0.22581 12 Singlet-A 9.3658 132.38 0.0174 0.000 20 26 0.14960 21 27 -0.26663 22 27 -0.25236 22 28 0.41928 23 27 -0.23689 24 28 -0.26270 13 Singlet-A 9.3694 132.33 0.0274 0.000 20 26 0.13610 21 27 -0.22629 21 28 -0.23063 22 27 -0.28118 22 28 -0.16188 23 28 0.26813 24 28 0.39531 14 Singlet-A 9.3840 132.12 0.0038 0.000 21 27 0.46642 22 28 0.19631 23 27 -0.19558 23 28 0.34114 25 27 0.17648 25 28 0.14931 15 Singlet-A 9.4084 131.78 0.0026 0.000 20 26 -0.15862 21 28 0.48179 22 27 -0.37128 23 28 0.15948 24 27 -0.15219 25 28 -0.10879 16 Singlet-A 9.5445 129.90 0.0068 0.000 20 26 0.55345 21 28 0.31594 22 27 0.21019 17 Singlet-A 9.9429 124.70 0.0734 0.000 19 26 0.64151 20 28 -0.21616 18 Singlet-A 10.0077 123.89 0.0537 0.000 18 26 0.55414 20 27 0.23222 21 29 -0.10540 22 29 0.12712 25 29 -0.17720 25 30 -0.18667 19 Singlet-A 10.0697 123.13 0.0128 0.000 18 26 -0.16377 19 26 -0.12558 22 27 0.10373 22 29 0.12373 23 28 0.11140 23 29 0.40844 24 29 0.17565 25 29 -0.37506 25 30 -0.14385 20 Singlet-A 10.0942 122.83 0.0027 0.000 18 26 0.12017 21 29 0.13460 22 28 -0.10571 22 29 -0.34515 23 27 -0.10591 24 29 0.48947 24 30 -0.10650 25 29 0.11135 PT697.700S Sat Apr 22 18:31:35 2023 -19.12282 -19.12261 -19.12261 -19.12257 -19.12251 -1.02305 -1.01389 -1.01381 -0.99853 -0.99838 -0.53392 -0.53105 -0.53057 -0.52993 -0.52860 -0.42925 -0.42620 -0.39418 -0.39095 -0.37191 -0.32630 -0.32436 -0.32315 -0.32225 -0.31947 0.01203 0.05069 0.05125 0.08624 0.09025 0.11042 0.12536 0.13275 0.13529 0.14766 0.15380 0.16674 0.17241 0.18343 0.19322 0.19999 0.21821 0.21991 0.22788 0.23844 0.24622 0.25986 0.28691 0.29173 0.30061 0.30244 0.33372 0.34927 0.36253 0.39852 0.48144 0.49845 0.50328 0.52397 0.53731 0.58577 0.58769 0.59683 0.63702 0.64099 0.89209 0.94805 0.95353 0.96620 0.96674 0.98474 1.01361 1.02004 1.02307 1.02497 1.08442 1.08976 1.09475 1.09606 1.10875 1.20693 1.24330 1.26753 1.27953 1.29471 1.29980 1.30595 1.31742 1.34555 1.35448 1.38287 1.38776 1.40954 1.41540 1.43654 1.54997 1.59345 1.59960 1.62218 1.62543 1.68615 1.74801 1.75979 1.77551 1.80612 2.01677 2.02450 2.02736 2.03119 2.04623 2.26546 2.29971 2.30276 2.34551 2.34806 2.55836 2.56634 2.57248 2.57862 2.59038 2.69569 2.70301 2.73584 2.76242 2.76679 3.07261 3.08236 3.09611 3.10558 3.11127 3.11725 3.13120 3.14781 3.16199 3.17920 3.28892 3.29847 3.31041 3.32569 3.34104 3.64714 3.67433 3.70281 3.72110 3.73780 3.88321 3.89580 3.89983 3.90876 3.91440 4.97758 4.98791 4.98913 4.99247 5.00352 5.37723 5.38886 5.38964 5.40735 5.40957 5.64977 5.65496 5.65661 5.66010 5.67077 49.85898 49.86301 49.90644 49.90718 49.92446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.758511 0.440733 0.320257 0.436933 -0.756756 0.437594 -0.753669 0.318178 0.318127 0.434315 -0.754730 0.317227 -0.750137 0.432312 0.318126 0.00000 0.8708 0.4112 1.7144 1.9664 -31.6491 -34.4580 -29.0304 -0.9814 2.7496 -5.3739 0.0634 -2.7455 2.6821 -0.9814 2.7496 -5.3739 19.9247 11.4877 2.6214 6.4824 -1.4376 -4.0235 -8.8836 -2.2086 18.2661 -22.3988 -548.3093 -597.3999 -38.3756 -20.4460 50.6709 3.1562 -34.5030 5.3873 -7.3140 -176.7042 -88.3659 -78.6219 -11.7340 -29.6176 2.8727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-134 LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953523 RMSD=1.478e-09 PG=C01 [X(H10O5)] 0 -0.2470759921 0.6719490648 2.1978238014 0 -0.7927071969 -0.0216308042 1.7580446011 0 -0.8812479229 1.267037428 2.6160710341 0 -1.22153449 -1.4955085611 0.0946411202 0 -0.3723972456 -1.8173821384 -1.4091913812 0 0.2017102512 -1.0421899274 -1.6132218666 0 1.1774236767 0.3730755624 -1.9634107453 0 0.7818064601 0.8904911809 -2.6754034141 0 0.233187628 -2.5606497661 -1.2991878603 0 1.1731384836 0.9670570133 -1.1763556252 0 -1.6728509258 -1.3152554583 0.9525721361 0 -2.5579767631 -1.0133203759 0.7145132883 0 1.180806594 1.9783115389 0.2579249085 0 0.6759015621 1.5184233493 0.969245681 0 2.0804004825 2.0588060514 0.5979644176 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2471,.6719,2.1978;-.7927,-.0216,1.758;-.8812,1.267,2.6161;-1.2215,-1.4955,.0946;-.3724,-1.8174,-1.4092;.2017,-1.0422,-1.6132;1.1774,.3731,-1.9634;.7818,.8905,-2.6754;.2332,-2.5606,-1.2992;1.1731,.9671,-1.1764;-1.6729,-1.3153,.9526;-2.558,-1.0133,.7145;1.1808,1.9783,.2579;.6759,1.5184,.9692;2.0804,2.0588,.598; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 202.7876894665 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0095775150 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985988 0.000000 0.965005 1.550714 0.000000 3.173455 2.263431 3.755671 0.000000 4.384408 3.665074 5.096598 1.756744 0.000000 4.202827 3.660033 4.938851 2.268903 0.985977 0.000000 4.408446 4.229236 5.099897 3.671809 2.739929 1.754316 0.000000 4.985449 4.792340 5.559428 4.168875 3.204381 2.280350 0.964969 0.000000 4.786381 4.104357 5.587702 2.278926 0.965029 1.550912 3.152700 3.755706 0.000000 3.672763 3.667800 4.323539 3.662529 3.193117 2.274115 0.986047 1.551176 3.652850 0.000000 2.744534 1.759802 3.172081 0.986014 2.742488 3.189333 4.413330 4.904372 3.202251 4.223854 0.000000 3.221895 2.277846 3.409893 1.550105 3.151729 3.610410 4.800686 5.125445 3.773568 4.628013 0.965031 0.000000 2.740190 3.185104 3.212294 4.226740 4.427077 3.685546 2.740643 3.153882 4.891293 1.754952 4.412877 4.810076 0.000000 1.754369 2.269533 2.280338 3.667285 4.228888 3.667525 3.188075 3.699862 4.688350 2.270430 3.680578 4.114922 0.986105 0.000000 3.146438 3.732124 3.670288 4.877424 5.006968 4.246763 3.196513 3.710289 5.324543 2.272279 5.059341 5.564718 0.965078 1.549994 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:2.1071,-.9052,-.2652;1.2925,-1.4254,-.0701;2.761,-1.2064,.3775;-.9523,-1.6785,.071;-2.2605,-.5322,-.1755;-1.8914,.3794,-.1054;-1.2053,1.9846,.0685;-1.4592,2.3725,.9148;-2.6002,-.6006,-1.0761;-.2226,1.9105,.1004;-.2058,-2.3125,.185;-.2621,-2.6076,1.1021;1.5247,1.7462,.108;1.7516,.7969,-.0324;1.9013,2.2109,-.6493; 2.0257125 2.0204466 1.0374537 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 285 RedAO= T EigKep= 4.86D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399303928081 -382.408822081916 -0.009518153835 -382.408865174522 -0.000043092606 -382.408873779540 -0.000008605018 -382.408878768677 -0.000004989137 -382.408878803523 -0.000000034846 -382.408878803567 -0.000000000044 -382.408878803643 -0.000000000076 -382.408878803650 -0.000000000007 -382.408878804 9 3.810426499043e+02 -1.310307800140e+03 3.440708551746e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415373414 LenY= 1415273748 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT265.700S Sat Apr 22 18:32:08 2023 -19.12261 -19.12239 -19.12239 -19.12237 -19.12230 -1.02209 -1.01290 -1.01283 -0.99747 -0.99732 -0.53283 -0.52998 -0.52949 -0.52883 -0.52753 -0.42936 -0.42630 -0.39442 -0.39117 -0.37232 -0.32658 -0.32466 -0.32349 -0.32244 -0.31981 0.01074 0.04913 0.04982 0.08384 0.08851 0.10939 0.12461 0.13181 0.13400 0.14648 0.15250 0.16545 0.17111 0.18176 0.19084 0.19703 0.21518 0.21761 0.22523 0.23581 0.24464 0.25728 0.28391 0.28961 0.29381 0.29821 0.32515 0.33868 0.35290 0.38307 0.45248 0.48214 0.48613 0.50346 0.51666 0.53909 0.55724 0.56029 0.56809 0.58172 0.59060 0.60816 0.62216 0.64687 0.66277 0.69929 0.70689 0.71785 0.75222 0.78391 0.79552 0.79782 0.80500 0.81670 0.83961 0.84190 0.85210 0.85956 0.86828 0.87021 0.92009 0.94031 0.94180 0.95009 0.96107 0.99309 1.01897 1.02880 1.03205 1.03520 1.05892 1.06880 1.07627 1.09171 1.10603 1.13230 1.14050 1.14267 1.14784 1.16229 1.18201 1.19603 1.20869 1.22901 1.25008 1.27642 1.29157 1.31450 1.31885 1.33642 1.36572 1.39235 1.48913 1.50513 1.52586 1.53323 1.55679 1.56441 1.57239 1.57435 1.59345 1.60642 1.62760 1.64766 1.75323 1.82509 1.84357 1.85055 1.89731 1.91864 2.19093 2.19193 2.22892 2.23698 2.24062 2.66923 2.68410 2.69369 2.74328 2.75645 2.76354 2.79244 2.81458 2.82505 2.87362 3.06616 3.09565 3.11587 3.12897 3.14004 3.15099 3.17281 3.20383 3.25622 3.27405 3.28280 3.30930 3.31873 3.36901 3.38324 3.39841 3.42960 3.43730 3.45729 3.45909 3.49103 3.50341 3.56068 3.57218 3.60051 3.77255 3.77732 3.78664 3.78991 3.85137 3.99745 4.00862 4.01706 4.02773 4.03383 4.11371 4.16007 4.19918 4.23040 4.26791 4.28615 4.29563 4.30019 4.31326 4.35196 4.61725 4.62289 4.63436 4.65544 4.65688 4.82342 4.82574 4.84459 4.84890 4.87163 5.04336 5.06105 5.08342 5.08918 5.10874 5.12690 5.12847 5.13729 5.14572 5.16483 5.26530 5.27675 5.27854 5.28040 5.28798 5.35648 5.36003 5.36697 5.41828 5.41917 5.44133 5.45271 5.45390 5.46380 5.46507 5.57694 5.57808 5.57905 5.58025 5.58630 5.64045 5.66927 5.67332 5.69216 5.69499 5.77371 5.78417 5.78812 5.90632 5.90948 6.90262 6.91505 6.97834 6.98451 6.98964 6.99324 6.99765 7.04587 7.05049 7.09619 14.38386 14.38453 14.38801 14.38883 14.39236 14.39734 14.40225 14.40414 14.40669 14.40954 14.43017 14.43308 14.43972 14.44234 14.45547 14.65665 14.65704 14.65923 14.66827 14.67015 15.06021 15.06168 15.06268 15.06473 15.06619 49.99829 50.00109 50.00551 50.00726 50.01023 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.799262 0.502455 0.296663 0.503206 -0.803605 0.503982 -0.800288 0.298418 0.298528 0.501725 -0.798582 0.296776 -0.800961 0.501884 0.299062 -0.00000 0.8283 0.3907 1.6232 1.8637 -31.3389 -34.0194 -28.8548 -0.9437 2.6216 -5.1466 0.0654 -2.6150 2.5496 -0.9437 2.6216 -5.1466 19.2214 11.0358 2.5137 6.2719 -1.4022 -3.9897 -8.6330 -2.1216 17.6701 -21.7022 -545.6905 -592.9714 -37.8331 -19.8826 49.0069 3.0678 -33.3164 5.2000 -7.0186 -175.8390 -87.4381 -77.9182 -11.3455 -28.7486 2.8378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-134 LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088788 RMSD=1.164e-09 Dipole=-0.3541334,0.6386807,-0.0656359 Quadrupole=3.7275894,-1.477329,-2.2502605,-2.4341609,-0.8366696,2.329016 PG=C01 [X(H10O5)] 0 -0.2470759921 0.6719490648 2.1978238014 0 -0.7927071969 -0.0216308042 1.7580446011 0 -0.8812479229 1.267037428 2.6160710341 0 -1.22153449 -1.4955085611 0.0946411202 0 -0.3723972456 -1.8173821384 -1.4091913812 0 0.2017102512 -1.0421899274 -1.6132218666 0 1.1774236767 0.3730755624 -1.9634107453 0 0.7818064601 0.8904911809 -2.6754034141 0 0.233187628 -2.5606497661 -1.2991878603 0 1.1731384836 0.9670570133 -1.1763556252 0 -1.6728509258 -1.3152554583 0.9525721361 0 -2.5579767631 -1.0133203759 0.7145132883 0 1.180806594 1.9783115389 0.2579249085 0 0.6759015621 1.5184233493 0.969245681 0 2.0804004825 2.0588060514 0.5979644176